2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate

C20H34N2O2 — CID 57392175

IUPAC2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1C
InChIInChI=1S/C20H34N2O2/c1-5-6-7-8-9-10-13-21-19-12-11-18(16-17(19)2)20(23)24-15-14-22(3)4/h11-12,16,21H,5-10,13-15H2,1-4H3
InChIKeyGARPJKBFDCRJOZ-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.49
Rot. Bonds12

About 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate

2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate (PubChem CID 57392175) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate
PubChem CID57392175
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate
SMILESCCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1C
InChIInChI=1S/C20H34N2O2/c1-5-6-7-8-9-10-13-21-19-12-11-18(16-17(19)2)20(23)24-15-14-22(3)4/h11-12,16,21H,5-10,13-15H2,1-4H3
InChIKeyGARPJKBFDCRJOZ-UHFFFAOYSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate (CID 57392175) is 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate is CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1C.
What is the InChIKey of 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate?
The InChIKey is GARPJKBFDCRJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-5-6-7-8-9-10-13-21-19-12-11-18(16-17(19)2)20(23)24-15-14-22(3)4/h11-12,16,21H,5-10,13-15H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate?
2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate has a molecular weight of 334.50 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-methyl-4-(octylamino)benzoate is sourced from PubChem (CID 57392175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).